[(1-ethyl-1H-pyrazol-4-yl)methyl][(2-methyl-1H-imidazol-4-yl)methyl](2-methylpropyl)amine

• ChemBase ID: 627600
• Molecular Formular: C15H25N5
• Molecular Mass: 275.3925
• Monoisotopic Mass: 275.21099583
• SMILES: n1c(c[nH]c1C)CN(Cc1cn(nc1)CC)CC(C)C
• Canonical SMILES: CCn1ncc(c1)CN(Cc1c[nH]c(n1)C)CC(C)C
• InChI: InChI=1S/C15H25N5/c1-5-20-10-14(6-17-20)9-19(8-12(2)3)11-15-7-16-13(4)18-15/h6-7,10,12H,5,8-9,11H2,1-4H3,(H,16,18)
• InChIKey: XCBMXPDHHQFPJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1-ethyl-1H-pyrazol-4-yl)methyl][(2-methyl-1H-imidazol-4-yl)methyl](2-methylpropyl)amine
• IUPAC Traditional name: [(1-ethylpyrazol-4-yl)methyl][(2-methyl-1H-imidazol-4-yl)methyl](2-methylpropyl)amine
• Synonyms: N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-2-methyl-N-[(2-methyl-1H-imidazol-4-yl)methyl]propan-1-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.442454
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.10223399
• LogD (pH = 7.4): 1.388982
• Log P: 1.7541535
• Molar Refractivity: 93.4828 cm^3
• Polarizability: 31.481277 Å^3
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.94
• LOG S: -1.86
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 7